2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 426093
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(onc1C)C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-16-20(17(2)26-23-16)14-21(25)22-19-11-7-13-24(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3,(H,22,25)
• InChIKey: OKTSAYFCLIDRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 58.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.32589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2829329
• LogD (pH = 7.4): 1.4500812
• Log P: 2.6651165
• 摩尔折射率: 104.4666 cm^3
• 极化性: 39.772163 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7